[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C21H30N3O3+ — CID 7496032

IUPAC[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C21H29N3O3/c1-23(2)17-10-7-15(8-11-17)18(24(3)4)14-22-21(25)16-9-12-19(26-5)20(13-16)27-6/h7-13,18H,14H2,1-6H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyRUQBGDYMXLEGSK-SFHVURJKSA-O
MW372.49 g/mol
LogP1.39
Rot. Bonds8

About [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7496032) has the molecular formula C21H30N3O3+ and a molecular weight of 372.49 g/mol. Its IUPAC name is [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7496032
Molecular FormulaC21H30N3O3+
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C21H29N3O3/c1-23(2)17-10-7-15(8-11-17)18(24(3)4)14-22-21(25)16-9-12-19(26-5)20(13-16)27-6/h7-13,18H,14H2,1-6H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyRUQBGDYMXLEGSK-SFHVURJKSA-O
XLogP1.39
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
[(1R)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495923
[(1S)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495921
[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 2564831
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 2129227
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 3564631
[(1R)-1-(4-ethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796400
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3,4-diethoxybenzamide
CID 7495926
[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495893

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7496032) is [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC.
What is the InChIKey of [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is RUQBGDYMXLEGSK-SFHVURJKSA-O. The full InChI is InChI=1S/C21H29N3O3/c1-23(2)17-10-7-15(8-11-17)18(24(3)4)14-22-21(25)16-9-12-19(26-5)20(13-16)27-6/h7-13,18H,14H2,1-6H3,(H,22,25)/p+1/t18-/m0/s1.
What are the key properties of [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 372.49 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7496032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).